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4-Octylbenzenamine
CAS: 16245-79-7 | C14H23N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16245-79-7
Molecular Formula:
C14H23N
Molecular Mass:
205.35 g/mol
Names and Synonyms:
4-Octylbenzenamine
Benzenamine, 4-octyl-
Aniline, p-octyl-
4-Octylbenzenamine
p-n-Octylaniline
p-Octylaniline
4-n-Octylaniline
4-Octylaniline
4-Octylphenylamine
Identifiers:
SMILES:
CCCCCCCCc1ccc(N)cc1
InChI:
InChI=1S/C14H23N/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8,15H2,1H3
Key Properties
Boiling Point
310 °C
CAS Common Chemistry
Melting Point
20 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.35 g/mol | CAS Common Chemistry |
| 205.34500000000003 g/mol | RDKit | |
| 205.183049736 g/mol | RDKit | |
| Boiling Point | 310 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORKQJTBYQZITLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | 4-Octylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.171800000000003 | RDKit |
| Molar Refractivity | 67.93440000000005 | RDKit |
